CID 361004

Nsc623736

Structural Information

Molecular Formula
C13H14N2O4S
SMILES
CCOC1=C2C(=CC=C1)SC(=N2)NC(=O)C(=O)OCC
InChI
InChI=1S/C13H14N2O4S/c1-3-18-8-6-5-7-9-10(8)14-13(20-9)15-11(16)12(17)19-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKey
DFJBVFDEUIWGGC-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0674 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07468 164.8
[M+Na]+ 317.05662 173.7
[M-H]- 293.06012 168.9
[M+NH4]+ 312.10122 182.3
[M+K]+ 333.03056 171.1
[M+H-H2O]+ 277.06466 158.1
[M+HCOO]- 339.06560 183.9
[M+CH3COO]- 353.08125 200.3
[M+Na-2H]- 315.04207 167.0
[M]+ 294.06685 173.0
[M]- 294.06795 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.